ChemSpider 2D Image | (3beta,15alpha,16alpha,21beta,22alpha)-21-Acetoxy-15,16,28-trihydroxy-22-{[(2Z)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosiduronic acid | C49H76O18

(3β,15α,16α,21β,22α)-21-Acetoxy-15,16,28-trihydroxy-22-{[(2Z)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosiduronic acid

  • Molecular FormulaC49H76O18
  • Average mass953.117 Da
  • Monoisotopic mass952.503174 Da
  • ChemSpider ID10018454
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 22 of 22 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3β,15α,16α,21β,22α)-21-Acetoxy-15,16,28-trihydroxy-22-{[(2Z)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3β,15α,16α,21β,22α)-21-Acetoxy-15,16,28-trihydroxy-22-{[(2Z)-2-methyl-2-butenoyl]oxy}olean-12-en-3-yl-2-O-(6-desoxy-α-L-mannopyranosyl)-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3β,15α,16α,21β,22α)-21-(acetyloxy)-3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranuronosyl]oxy]-15,16,28-trihydroxyolean-12-en-22-yl ester, (2 Z)- [ACD/Index Name]
Acide 2-O-(6-désoxy-α-L-mannopyranosyl)-β-D-glucopyranosiduronique de (3β,15α,16α,21β,22α)-21-acétoxy-15,16,28-trihydroxy-22-{[(2Z)-2-méthyl-2-butenoyl]oxy}oléan-12-én-3-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 967.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.8±6.0 kJ/mol
Flash Point: 271.1±27.8 °C
Index of Refraction: 1.605
Molar Refractivity: 238.3±0.4 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 8.96
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 124.71
ACD/KOC (pH 5.5): 187.81
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 12.61
ACD/KOC (pH 7.4): 18.99
Polar Surface Area: 289 Å2
Polarizability: 94.5±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 692.1±5.0 cm3

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